PC-Compounds ::= {
{
id {
id cid 5362449
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
element {
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
20
},
aid2 {
18,
20,
5,
11,
16,
4,
6,
7,
9,
5,
8,
21,
10,
22,
11,
23,
24,
12,
25,
26,
13,
27,
28,
14,
15,
14,
29,
30,
31,
32,
13,
33,
34,
35,
36,
17,
18,
37,
38,
39,
40,
19,
41,
19,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 6,
below 9,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 5,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 4,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 68422, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 6195, 10, -3 },
{ 6382, 10, -3 },
{ 81741, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 61114, 10, -4 },
{ 728, 10, -2 },
{ 81821, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 70501, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 80002, 10, -4 },
{ 76891, 10, -4 },
{ 56002, 10, -4 },
{ 67867, 10, -4 },
{ 57729, 10, -4 },
{ 6164, 10, -3 },
{ 87858, 10, -4 },
{ 83786, 10, -4 },
{ 67966, 10, -4 },
{ 59995, 10, -4 },
{ 59198, 10, -4 },
{ 55049, 10, -4 },
{ 68791, 10, -4 },
{ 76774, 10, -4 },
{ 83957, 10, -4 },
{ 87922, 10, -4 },
{ 46453, 10, -4 },
{ 76566, 10, -4 },
{ 7179, 10, -3 },
{ 64436, 10, -4 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -4741, 10, -4 },
{ 1041, 10, -3 },
{ -4499, 10, -4 },
{ 501, 10, -4 },
{ 10501, 10, -4 },
{ -8, 10, -2 },
{ -14914, 10, -4 },
{ -4568, 10, -4 },
{ 501, 10, -4 },
{ 15501, 10, -4 },
{ 7156, 10, -4 },
{ -20192, 10, -4 },
{ -14984, 10, -4 },
{ 10501, 10, -4 },
{ -4846, 10, -4 },
{ 20192, 10, -4 },
{ 15848, 10, -4 },
{ 293, 10, -4 },
{ 10709, 10, -4 },
{ 226, 10, -4 },
{ 4751, 10, -4 },
{ 17862, 10, -4 },
{ 952, 10, -4 },
{ 1053, 10, -4 },
{ -13759, 10, -4 },
{ -20718, 10, -4 },
{ -5581, 10, -4 },
{ 1285, 10, -4 },
{ 2025, 10, -3 },
{ 2025, 10, -3 },
{ 13053, 10, -4 },
{ 5867, 10, -4 },
{ -24921, 10, -4 },
{ -24951, 10, -4 },
{ -20804, 10, -4 },
{ -13876, 10, -4 },
{ -11045, 10, -4 },
{ 18903, 10, -4 },
{ 26256, 10, -4 },
{ 21481, 10, -4 },
{ 22047, 10, -4 },
{ 1383, 10, -3 },
{ 5607, 10, -4 },
{ 3305, 10, -4 },
{ -5155, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
9,
9,
14,
15,
17,
18
},
aid2 {
7,
21,
22,
14,
15,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 37, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07A20000000000000000000000000000000000000003C60
C1000000160000F10000001E00000000000F2CC198063206830004008002204200000208002020
000888000E08880C262284B11B84302024C01188A80790C0F00FA000010000100000D000068000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,
10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,
10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10R)-4-methoxy-17-methyl-17-az
atetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,
10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,
10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,
10.02,7]heptadeca-2(7),3,5-triene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-
6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MKXZASYAUGDDCJ-CGTJXYLNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "271.193614421"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H25NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "271.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 125, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "271.193614421"
}
},
count {
heavy-atom 20,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}